REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3egm_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHSQDPMLSK DIIKLLNEQV NKEMNSSNLY MSMSSWCYTH SLDGAGLFLF DATA SEQUENCE DHAAEEYEHA KKLIIFLNEN NVPVQLTSIS APEHKFEGLT QIFQKAYEHE DATA SEQUENCE QHISESINNI VDHAIKSKDH ATFNFLQWYV AEQHEEEVLF KDILDKIELI DATA SEQUENCE GNENHGLYLA DQYVKGIAKS RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.367 175.328 0.066 0.000 0.993 -5 H CA 0.000 56.074 56.048 0.043 0.000 1.023 -5 H CB 0.000 29.774 29.762 0.021 0.000 1.292 -4 H N 1.894 120.991 119.070 0.046 0.000 2.527 -4 H HA 0.444 5.001 4.556 0.002 0.000 0.321 -4 H C -0.964 174.388 175.328 0.039 0.000 1.087 -4 H CA -0.136 55.908 56.048 -0.007 0.000 1.337 -4 H CB 1.073 30.838 29.762 0.004 0.000 1.440 -4 H HN 0.548 nan 8.280 nan 0.000 0.490 -3 S N 4.410 119.767 115.700 -0.571 0.000 2.537 -3 S HA 0.168 4.639 4.470 0.002 0.000 0.301 -3 S C -0.366 173.863 174.600 -0.619 0.000 1.092 -3 S CA -0.981 56.973 58.200 -0.411 0.000 1.048 -3 S CB 1.906 64.987 63.200 -0.199 0.000 1.053 -3 S HN 0.629 nan 8.310 nan 0.000 0.501 -2 Q N 2.111 121.729 119.800 -0.304 0.000 2.364 -2 Q HA 0.143 4.484 4.340 0.002 0.000 0.267 -2 Q C -0.254 175.667 176.000 -0.131 0.000 0.999 -2 Q CA 0.120 55.821 55.803 -0.170 0.000 0.886 -2 Q CB 0.260 28.960 28.738 -0.063 0.000 1.243 -2 Q HN 0.543 nan 8.270 nan 0.000 0.415 -1 D N 2.657 123.022 120.400 -0.058 0.000 2.390 -1 D HA 0.078 4.719 4.640 0.002 0.000 0.236 -1 D C -2.091 174.179 176.300 -0.050 0.000 1.189 -1 D CA -0.958 53.020 54.000 -0.037 0.000 0.887 -1 D CB -0.225 40.578 40.800 0.004 0.000 1.198 -1 D HN 0.192 nan 8.370 nan 0.000 0.444 0 P HA 0.011 nan 4.420 nan 0.000 0.264 0 P C 0.371 177.638 177.300 -0.056 0.000 1.183 0 P CA 0.379 63.442 63.100 -0.062 0.000 0.763 0 P CB 0.358 32.028 31.700 -0.049 0.000 0.807 1 M N 1.643 121.194 119.600 -0.081 0.000 2.561 1 M HA 0.096 4.577 4.480 0.002 0.000 0.238 1 M C 0.266 176.534 176.300 -0.054 0.000 1.131 1 M CA 0.703 55.961 55.300 -0.069 0.000 1.046 1 M CB -0.129 32.411 32.600 -0.098 0.000 1.532 1 M HN 0.247 nan 8.290 nan 0.000 0.497 2 L N -0.548 120.642 121.223 -0.055 0.000 2.322 2 L HA 0.463 4.804 4.340 0.002 0.000 0.269 2 L C 0.648 177.519 176.870 0.001 0.000 1.012 2 L CA -0.992 53.838 54.840 -0.017 0.000 0.815 2 L CB 1.740 43.789 42.059 -0.016 0.000 1.295 2 L HN 0.068 nan 8.230 nan 0.000 0.438 3 S N 0.134 115.847 115.700 0.022 0.000 2.593 3 S HA 0.155 4.626 4.470 0.002 0.000 0.269 3 S C 0.785 175.400 174.600 0.024 0.000 1.334 3 S CA -0.465 57.749 58.200 0.024 0.000 1.015 3 S CB 1.057 64.277 63.200 0.034 0.000 0.912 3 S HN 0.650 nan 8.310 nan 0.000 0.541 4 K N 0.557 120.970 120.400 0.021 0.000 2.063 4 K HA -0.137 4.184 4.320 0.002 0.000 0.208 4 K C 1.374 177.990 176.600 0.027 0.000 1.048 4 K CA 1.872 58.171 56.287 0.019 0.000 0.928 4 K CB -0.322 32.188 32.500 0.017 0.000 0.713 4 K HN 0.628 nan 8.250 nan 0.000 0.442 5 D N 0.799 121.223 120.400 0.040 0.000 2.117 5 D HA -0.130 4.511 4.640 0.002 0.000 0.197 5 D C 1.867 178.192 176.300 0.041 0.000 0.987 5 D CA 0.878 54.908 54.000 0.050 0.000 0.829 5 D CB -0.056 40.800 40.800 0.093 0.000 0.961 5 D HN 0.084 nan 8.370 nan 0.000 0.460 6 I N 0.856 121.459 120.570 0.055 0.000 2.252 6 I HA -0.157 4.014 4.170 0.002 0.000 0.245 6 I C 2.465 178.614 176.117 0.054 0.000 1.102 6 I CA 0.586 61.923 61.300 0.063 0.000 1.385 6 I CB -0.638 37.416 38.000 0.090 0.000 1.064 6 I HN 0.020 nan 8.210 nan 0.000 0.414 7 I N 0.805 121.398 120.570 0.039 0.000 2.151 7 I HA -0.368 3.803 4.170 0.002 0.000 0.243 7 I C 2.673 178.803 176.117 0.022 0.000 1.080 7 I CA 1.563 62.879 61.300 0.026 0.000 1.339 7 I CB -0.405 37.600 38.000 0.009 0.000 1.039 7 I HN 0.206 nan 8.210 nan 0.000 0.409 8 K N 1.163 121.571 120.400 0.014 0.000 2.032 8 K HA -0.185 4.136 4.320 0.002 0.000 0.209 8 K C 2.193 178.792 176.600 -0.002 0.000 1.048 8 K CA 1.508 57.799 56.287 0.006 0.000 0.927 8 K CB -0.127 32.374 32.500 0.002 0.000 0.712 8 K HN 0.241 nan 8.250 nan 0.000 0.441 9 L N 0.860 122.072 121.223 -0.018 0.000 2.083 9 L HA -0.198 4.143 4.340 0.002 0.000 0.209 9 L C 2.397 179.269 176.870 0.003 0.000 1.083 9 L CA 0.978 55.793 54.840 -0.041 0.000 0.752 9 L CB -0.309 41.690 42.059 -0.101 0.000 0.899 9 L HN 0.248 nan 8.230 nan 0.000 0.433 10 L N -0.709 120.536 121.223 0.037 0.000 2.072 10 L HA -0.168 4.173 4.340 0.002 0.000 0.205 10 L C 2.406 179.311 176.870 0.059 0.000 1.079 10 L CA 0.911 55.794 54.840 0.072 0.000 0.752 10 L CB -0.569 41.563 42.059 0.121 0.000 0.906 10 L HN 0.335 nan 8.230 nan 0.000 0.436 11 N N 0.191 118.916 118.700 0.042 0.000 2.120 11 N HA -0.195 4.546 4.740 0.002 0.000 0.188 11 N C 1.721 177.253 175.510 0.036 0.000 1.024 11 N CA 1.302 54.372 53.050 0.035 0.000 0.852 11 N CB -0.042 38.459 38.487 0.023 0.000 1.003 11 N HN 0.424 nan 8.380 nan 0.000 0.424 12 E N 0.433 120.650 120.200 0.029 0.000 2.110 12 E HA -0.217 4.134 4.350 0.002 0.000 0.193 12 E C 1.847 178.475 176.600 0.047 0.000 0.988 12 E CA 0.891 57.310 56.400 0.032 0.000 0.804 12 E CB 0.000 29.710 29.700 0.016 0.000 0.745 12 E HN 0.215 nan 8.360 nan 0.000 0.458 13 Q N 0.451 120.281 119.800 0.050 0.000 2.119 13 Q HA -0.109 4.231 4.340 0.002 0.000 0.201 13 Q C 2.073 178.123 176.000 0.085 0.000 0.972 13 Q CA 0.990 56.837 55.803 0.075 0.000 0.847 13 Q CB -0.039 28.755 28.738 0.094 0.000 0.903 13 Q HN 0.106 nan 8.270 nan 0.000 0.433 14 V N 1.365 121.318 119.914 0.065 0.000 2.287 14 V HA -0.304 3.816 4.120 0.002 0.000 0.248 14 V C 1.920 178.057 176.094 0.071 0.000 1.053 14 V CA 2.097 64.431 62.300 0.056 0.000 1.027 14 V CB -0.686 31.162 31.823 0.041 0.000 0.646 14 V HN 0.474 nan 8.190 nan 0.000 0.447 15 N N -0.069 118.672 118.700 0.068 0.000 2.188 15 N HA -0.136 4.605 4.740 0.002 0.000 0.184 15 N C 1.865 177.431 175.510 0.093 0.000 1.018 15 N CA 1.099 54.194 53.050 0.074 0.000 0.858 15 N CB -0.191 38.331 38.487 0.058 0.000 0.989 15 N HN 0.531 nan 8.380 nan 0.000 0.426 16 K N 1.020 121.482 120.400 0.103 0.000 2.057 16 K HA -0.088 4.233 4.320 0.002 0.000 0.207 16 K C 1.677 178.376 176.600 0.164 0.000 1.049 16 K CA 0.899 57.268 56.287 0.136 0.000 0.931 16 K CB 0.086 32.664 32.500 0.130 0.000 0.714 16 K HN 0.144 nan 8.250 nan 0.000 0.440 17 E N 0.225 120.520 120.200 0.159 0.000 2.106 17 E HA -0.111 4.240 4.350 0.002 0.000 0.192 17 E C 2.018 178.720 176.600 0.169 0.000 0.984 17 E CA 0.864 57.374 56.400 0.184 0.000 0.806 17 E CB -0.005 29.801 29.700 0.177 0.000 0.750 17 E HN 0.267 nan 8.360 nan 0.000 0.458 18 M N 1.002 120.691 119.600 0.148 0.000 2.086 18 M HA -0.151 4.330 4.480 0.002 0.000 0.261 18 M C 2.033 178.406 176.300 0.121 0.000 1.067 18 M CA 1.113 56.507 55.300 0.157 0.000 1.116 18 M CB -1.453 31.229 32.600 0.137 0.000 1.348 18 M HN 0.144 nan 8.290 nan 0.000 0.407 19 N N 0.027 118.790 118.700 0.104 0.000 2.069 19 N HA -0.163 4.578 4.740 0.002 0.000 0.191 19 N C 1.868 177.409 175.510 0.052 0.000 1.031 19 N CA 1.929 55.022 53.050 0.070 0.000 0.852 19 N CB 0.042 38.572 38.487 0.072 0.000 1.018 19 N HN 0.257 nan 8.380 nan 0.000 0.423 20 S N -0.025 115.754 115.700 0.131 0.000 2.359 20 S HA -0.143 4.328 4.470 0.002 0.000 0.224 20 S C 2.115 176.798 174.600 0.138 0.000 1.035 20 S CA 1.833 60.135 58.200 0.169 0.000 1.018 20 S CB -0.662 62.794 63.200 0.427 0.000 0.876 20 S HN 0.524 nan 8.310 nan 0.000 0.448 21 S N 1.417 117.215 115.700 0.163 0.000 2.370 21 S HA -0.147 4.324 4.470 0.002 0.000 0.226 21 S C 1.842 176.489 174.600 0.077 0.000 1.033 21 S CA 1.699 59.976 58.200 0.129 0.000 1.011 21 S CB -0.746 62.520 63.200 0.111 0.000 0.852 21 S HN 0.634 nan 8.310 nan 0.000 0.457 22 N N 1.214 119.940 118.700 0.044 0.000 2.188 22 N HA -0.041 4.700 4.740 0.002 0.000 0.184 22 N C 1.654 177.175 175.510 0.018 0.000 1.018 22 N CA 1.113 54.180 53.050 0.028 0.000 0.858 22 N CB -0.742 37.759 38.487 0.023 0.000 0.989 22 N HN 0.418 nan 8.380 nan 0.000 0.426 23 L N 0.035 121.216 121.223 -0.069 0.000 2.046 23 L HA -0.108 4.233 4.340 0.002 0.000 0.208 23 L C 1.717 178.490 176.870 -0.162 0.000 1.077 23 L CA 1.589 56.325 54.840 -0.173 0.000 0.747 23 L CB -0.729 41.058 42.059 -0.453 0.000 0.896 23 L HN 0.055 nan 8.230 nan 0.000 0.432 24 Y N -1.311 118.990 120.300 0.001 0.000 2.293 24 Y HA -0.176 4.376 4.550 0.002 0.000 0.291 24 Y C 2.448 178.390 175.900 0.070 0.000 1.137 24 Y CA 1.122 59.241 58.100 0.032 0.000 1.202 24 Y CB -0.510 37.993 38.460 0.072 0.000 0.990 24 Y HN 0.158 nan 8.280 nan 0.000 0.537 25 M N -1.110 118.607 119.600 0.194 0.000 2.159 25 M HA -0.195 4.285 4.480 0.002 0.000 0.263 25 M C 2.489 178.932 176.300 0.239 0.000 1.063 25 M CA 1.452 56.870 55.300 0.196 0.000 1.110 25 M CB -1.350 31.322 32.600 0.119 0.000 1.374 25 M HN 0.234 nan 8.290 nan 0.000 0.411 26 S N 0.149 115.975 115.700 0.210 0.000 2.355 26 S HA -0.086 4.385 4.470 0.002 0.000 0.222 26 S C 1.991 176.795 174.600 0.340 0.000 1.031 26 S CA 1.082 59.459 58.200 0.294 0.000 0.993 26 S CB -0.016 63.368 63.200 0.305 0.000 0.859 26 S HN 0.422 nan 8.310 nan 0.000 0.453 27 M N 0.814 120.492 119.600 0.131 0.000 2.117 27 M HA -0.084 4.397 4.480 0.002 0.000 0.262 27 M C 2.573 178.938 176.300 0.107 0.000 1.065 27 M CA 1.632 56.829 55.300 -0.172 0.000 1.114 27 M CB -0.588 31.818 32.600 -0.323 0.000 1.361 27 M HN 0.457 nan 8.290 nan 0.000 0.408 28 S N -0.272 115.567 115.700 0.232 0.000 2.359 28 S HA -0.191 4.280 4.470 0.002 0.000 0.224 28 S C 2.079 176.921 174.600 0.404 0.000 1.035 28 S CA 2.085 60.470 58.200 0.309 0.000 1.018 28 S CB -0.355 63.099 63.200 0.423 0.000 0.876 28 S HN 0.496 nan 8.310 nan 0.000 0.448 29 S N -0.594 115.369 115.700 0.438 0.000 2.370 29 S HA -0.165 4.306 4.470 0.002 0.000 0.226 29 S C 1.459 176.319 174.600 0.435 0.000 1.033 29 S CA 1.620 60.081 58.200 0.435 0.000 1.011 29 S CB -0.819 62.583 63.200 0.337 0.000 0.852 29 S HN 0.787 nan 8.310 nan 0.000 0.457 30 W N 1.280 122.757 121.300 0.295 0.000 2.335 30 W HA -0.217 4.443 4.660 0.001 0.000 0.311 30 W C 2.551 179.266 176.519 0.328 0.000 1.213 30 W CA 1.764 59.311 57.345 0.337 0.000 1.274 30 W CB -0.843 28.781 29.460 0.275 0.000 1.148 30 W HN 0.357 nan 8.180 nan 0.000 0.498 31 C N -1.059 118.574 119.300 0.554 0.000 2.432 31 C HA -0.215 4.246 4.460 0.002 0.000 0.277 31 C C 2.429 177.520 174.990 0.168 0.000 1.249 31 C CA 1.110 60.346 59.018 0.363 0.000 1.725 31 C CB -1.752 26.130 27.740 0.236 0.000 2.028 31 C HN 0.419 nan 8.230 nan 0.000 0.477 32 Y N 1.410 121.817 120.300 0.178 0.000 2.207 32 Y HA -0.214 4.336 4.550 0.001 0.000 0.287 32 Y C 2.799 178.707 175.900 0.013 0.000 1.156 32 Y CA 1.744 59.899 58.100 0.091 0.000 1.182 32 Y CB -0.385 38.124 38.460 0.082 0.000 0.979 32 Y HN 0.483 nan 8.280 nan 0.000 0.521 33 T N -3.657 110.975 114.554 0.130 0.000 3.129 33 T HA -0.003 4.348 4.350 0.002 0.000 0.251 33 T C 0.529 174.970 174.700 -0.433 0.000 1.117 33 T CA 0.525 62.557 62.100 -0.113 0.000 1.034 33 T CB -0.221 68.563 68.868 -0.140 0.000 0.968 33 T HN 0.409 nan 8.240 nan 0.000 0.526 34 H N 0.690 119.603 119.070 -0.262 0.000 2.549 34 H HA 0.387 4.944 4.556 0.001 0.000 0.253 34 H C 0.344 175.612 175.328 -0.100 0.000 1.170 34 H CA -0.163 55.697 56.048 -0.313 0.000 0.943 34 H CB 0.529 29.826 29.762 -0.773 0.000 1.849 34 H HN 0.310 nan 8.280 nan 0.000 0.603 35 S N 0.434 116.157 115.700 0.038 0.000 3.261 35 S HA -0.178 4.293 4.470 0.002 0.000 0.287 35 S C 0.510 175.173 174.600 0.106 0.000 1.281 35 S CA 0.421 58.666 58.200 0.075 0.000 1.053 35 S CB -1.619 61.621 63.200 0.066 0.000 1.251 35 S HN 0.410 nan 8.310 nan 0.000 0.659 36 L N 2.439 123.726 121.223 0.106 0.000 2.657 36 L HA 0.263 4.604 4.340 0.002 0.000 0.239 36 L C 1.319 178.178 176.870 -0.017 0.000 1.215 36 L CA -0.329 54.567 54.840 0.093 0.000 1.161 36 L CB 0.228 42.387 42.059 0.167 0.000 1.436 36 L HN 0.236 nan 8.230 nan 0.000 0.414 37 D N 0.132 120.525 120.400 -0.011 0.000 2.312 37 D HA -0.106 4.535 4.640 0.002 0.000 0.211 37 D C 1.692 177.912 176.300 -0.133 0.000 0.964 37 D CA 0.911 54.840 54.000 -0.117 0.000 0.877 37 D CB 0.222 41.113 40.800 0.151 0.000 0.924 37 D HN 0.384 nan 8.370 nan 0.000 0.515 38 G N 1.110 109.885 108.800 -0.042 0.000 2.453 38 G HA2 -0.149 3.812 3.960 0.002 0.000 0.215 38 G HA3 -0.149 3.812 3.960 0.002 0.000 0.215 38 G C 1.826 176.734 174.900 0.012 0.000 1.201 38 G CA 1.592 46.679 45.100 -0.022 0.000 0.784 38 G HN 0.474 nan 8.290 nan 0.000 0.545 39 A N 0.840 123.680 122.820 0.034 0.000 1.933 39 A HA 0.163 4.484 4.320 0.002 0.000 0.218 39 A C 2.700 180.359 177.584 0.125 0.000 1.175 39 A CA 2.079 54.227 52.037 0.184 0.000 0.628 39 A CB -1.117 18.055 19.000 0.285 0.000 0.814 39 A HN 0.572 nan 8.150 nan 0.000 0.444 40 G N 0.073 108.750 108.800 -0.205 0.000 2.491 40 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 40 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 40 G C 1.511 176.237 174.900 -0.289 0.000 1.180 40 G CA 1.377 46.076 45.100 -0.668 0.000 0.774 40 G HN 0.525 nan 8.290 nan 0.000 0.562 41 L N -0.415 120.714 121.223 -0.156 0.000 2.027 41 L HA 0.127 4.468 4.340 0.002 0.000 0.206 41 L C 2.495 179.514 176.870 0.250 0.000 1.074 41 L CA 1.806 56.755 54.840 0.183 0.000 0.745 41 L CB -0.742 41.411 42.059 0.157 0.000 0.898 41 L HN 0.234 nan 8.230 nan 0.000 0.433 42 F N -0.246 119.756 119.950 0.087 0.000 2.095 42 F HA -0.250 4.278 4.527 0.001 0.000 0.298 42 F C 2.018 177.910 175.800 0.155 0.000 1.104 42 F CA 2.018 60.072 58.000 0.089 0.000 1.232 42 F CB -0.303 38.719 39.000 0.038 0.000 0.987 42 F HN 0.069 nan 8.300 nan 0.000 0.475 43 L N -1.219 120.140 121.223 0.226 0.000 2.156 43 L HA -0.148 4.193 4.340 0.002 0.000 0.208 43 L C 2.353 179.331 176.870 0.179 0.000 1.095 43 L CA 1.071 56.018 54.840 0.179 0.000 0.770 43 L CB -0.827 41.410 42.059 0.296 0.000 0.914 43 L HN 0.235 nan 8.230 nan 0.000 0.439 44 F N 1.341 121.364 119.950 0.122 0.000 2.075 44 F HA -0.262 4.266 4.527 0.001 0.000 0.297 44 F C 2.196 178.022 175.800 0.044 0.000 1.113 44 F CA 1.822 59.903 58.000 0.134 0.000 1.218 44 F CB -0.119 39.014 39.000 0.221 0.000 0.984 44 F HN 0.088 nan 8.300 nan 0.000 0.472 45 D N -1.033 119.481 120.400 0.190 0.000 2.144 45 D HA -0.213 4.428 4.640 0.002 0.000 0.199 45 D C 2.009 178.226 176.300 -0.138 0.000 0.984 45 D CA 1.648 55.663 54.000 0.025 0.000 0.834 45 D CB -0.582 40.253 40.800 0.058 0.000 0.955 45 D HN 0.443 nan 8.370 nan 0.000 0.465 46 H N 0.591 119.460 119.070 -0.337 0.000 2.389 46 H HA 0.058 4.615 4.556 0.001 0.000 0.299 46 H C 1.858 177.024 175.328 -0.270 0.000 1.081 46 H CA 1.773 57.590 56.048 -0.384 0.000 1.345 46 H CB -0.139 29.276 29.762 -0.579 0.000 1.393 46 H HN 0.047 nan 8.280 nan 0.000 0.520 47 A N 0.864 123.542 122.820 -0.235 0.000 1.883 47 A HA -0.128 4.193 4.320 0.002 0.000 0.217 47 A C 2.635 180.086 177.584 -0.221 0.000 1.186 47 A CA 1.955 53.899 52.037 -0.156 0.000 0.624 47 A CB -1.439 17.514 19.000 -0.078 0.000 0.822 47 A HN 0.597 nan 8.150 nan 0.000 0.444 48 A N -0.676 121.958 122.820 -0.310 0.000 1.940 48 A HA -0.165 4.156 4.320 0.002 0.000 0.219 48 A C 1.965 179.459 177.584 -0.150 0.000 1.176 48 A CA 2.205 54.106 52.037 -0.227 0.000 0.631 48 A CB -0.441 18.403 19.000 -0.260 0.000 0.814 48 A HN 0.523 nan 8.150 nan 0.000 0.446 49 E N 0.205 120.258 120.200 -0.245 0.000 2.106 49 E HA -0.140 4.211 4.350 0.002 0.000 0.192 49 E C 1.924 178.179 176.600 -0.575 0.000 0.984 49 E CA 1.344 57.541 56.400 -0.339 0.000 0.806 49 E CB -0.147 29.379 29.700 -0.290 0.000 0.750 49 E HN 0.559 nan 8.360 nan 0.000 0.458 50 E N -0.427 119.502 120.200 -0.452 0.000 2.110 50 E HA -0.205 4.146 4.350 0.002 0.000 0.193 50 E C 1.968 178.519 176.600 -0.083 0.000 0.988 50 E CA 0.949 57.194 56.400 -0.260 0.000 0.804 50 E CB -0.655 29.012 29.700 -0.055 0.000 0.745 50 E HN 0.433 nan 8.360 nan 0.000 0.458 51 Y N 2.339 122.547 120.300 -0.154 0.000 2.224 51 Y HA -0.164 4.387 4.550 0.001 0.000 0.289 51 Y C 2.029 177.885 175.900 -0.073 0.000 1.146 51 Y CA 1.446 59.497 58.100 -0.082 0.000 1.182 51 Y CB 0.166 38.574 38.460 -0.087 0.000 0.983 51 Y HN -0.077 nan 8.280 nan 0.000 0.524 52 E N -0.405 119.701 120.200 -0.157 0.000 2.110 52 E HA -0.229 4.122 4.350 0.002 0.000 0.193 52 E C 1.980 178.520 176.600 -0.100 0.000 0.988 52 E CA 1.817 58.109 56.400 -0.179 0.000 0.804 52 E CB -0.599 29.021 29.700 -0.133 0.000 0.745 52 E HN 0.762 nan 8.360 nan 0.000 0.458 53 H N 0.421 119.478 119.070 -0.023 0.000 2.353 53 H HA -0.025 4.532 4.556 0.001 0.000 0.300 53 H C 2.141 177.429 175.328 -0.067 0.000 1.090 53 H CA 0.858 56.933 56.048 0.046 0.000 1.327 53 H CB 0.053 29.890 29.762 0.124 0.000 1.383 53 H HN 0.190 nan 8.280 nan 0.000 0.508 54 A N 1.677 124.495 122.820 -0.002 0.000 1.883 54 A HA -0.223 4.098 4.320 0.002 0.000 0.217 54 A C 2.137 179.633 177.584 -0.147 0.000 1.186 54 A CA 1.721 53.707 52.037 -0.084 0.000 0.624 54 A CB -0.346 18.581 19.000 -0.121 0.000 0.822 54 A HN 0.318 nan 8.150 nan 0.000 0.444 55 K N -0.315 119.908 120.400 -0.295 0.000 2.063 55 K HA -0.149 4.172 4.320 0.002 0.000 0.208 55 K C 2.100 178.652 176.600 -0.080 0.000 1.048 55 K CA 1.669 57.814 56.287 -0.237 0.000 0.928 55 K CB -0.187 32.123 32.500 -0.318 0.000 0.713 55 K HN 0.432 nan 8.250 nan 0.000 0.442 56 K N 0.760 121.140 120.400 -0.033 0.000 2.097 56 K HA -0.075 4.246 4.320 0.002 0.000 0.205 56 K C 2.149 178.910 176.600 0.268 0.000 1.050 56 K CA 0.947 57.269 56.287 0.059 0.000 0.938 56 K CB -0.087 32.352 32.500 -0.103 0.000 0.718 56 K HN 0.094 nan 8.250 nan 0.000 0.442 57 L N 0.741 122.102 121.223 0.231 0.000 2.027 57 L HA -0.179 4.162 4.340 0.002 0.000 0.206 57 L C 2.353 179.306 176.870 0.138 0.000 1.074 57 L CA 1.117 56.096 54.840 0.231 0.000 0.745 57 L CB -0.455 41.658 42.059 0.090 0.000 0.898 57 L HN 0.141 nan 8.230 nan 0.000 0.433 58 I N 0.009 120.612 120.570 0.056 0.000 2.163 58 I HA -0.349 3.822 4.170 0.002 0.000 0.243 58 I C 2.465 178.586 176.117 0.006 0.000 1.085 58 I CA 1.635 62.944 61.300 0.016 0.000 1.347 58 I CB -0.241 37.747 38.000 -0.020 0.000 1.044 58 I HN 0.181 nan 8.210 nan 0.000 0.408 59 I N -0.143 120.439 120.570 0.019 0.000 2.208 59 I HA -0.347 3.824 4.170 0.002 0.000 0.245 59 I C 2.458 178.564 176.117 -0.018 0.000 1.097 59 I CA 1.603 62.905 61.300 0.004 0.000 1.363 59 I CB -0.368 37.644 38.000 0.020 0.000 1.051 59 I HN 0.164 nan 8.210 nan 0.000 0.413 60 F N 1.243 121.070 119.950 -0.205 0.000 2.171 60 F HA -0.180 4.347 4.527 0.001 0.000 0.300 60 F C 2.143 177.784 175.800 -0.265 0.000 1.090 60 F CA 1.556 59.307 58.000 -0.415 0.000 1.293 60 F CB -0.192 38.199 39.000 -1.016 0.000 1.013 60 F HN -0.110 nan 8.300 nan 0.000 0.486 61 L N -0.046 121.084 121.223 -0.154 0.000 2.005 61 L HA -0.259 4.082 4.340 0.002 0.000 0.207 61 L C 2.351 179.105 176.870 -0.192 0.000 1.072 61 L CA 1.288 56.020 54.840 -0.180 0.000 0.744 61 L CB -0.986 41.043 42.059 -0.049 0.000 0.895 61 L HN 0.107 nan 8.230 nan 0.000 0.433 62 N N 0.532 119.155 118.700 -0.129 0.000 2.060 62 N HA -0.265 4.475 4.740 0.002 0.000 0.195 62 N C 1.699 177.121 175.510 -0.147 0.000 1.028 62 N CA 1.979 54.963 53.050 -0.110 0.000 0.861 62 N CB -0.406 38.039 38.487 -0.071 0.000 1.029 62 N HN 0.564 nan 8.380 nan 0.000 0.428 63 E N 0.105 120.189 120.200 -0.193 0.000 2.204 63 E HA -0.091 4.260 4.350 0.002 0.000 0.194 63 E C 0.620 177.073 176.600 -0.246 0.000 0.989 63 E CA 0.886 57.169 56.400 -0.196 0.000 0.824 63 E CB -0.176 29.413 29.700 -0.184 0.000 0.756 63 E HN 0.257 nan 8.360 nan 0.000 0.477 64 N N 1.037 119.526 118.700 -0.352 0.000 2.314 64 N HA 0.007 4.748 4.740 0.002 0.000 0.200 64 N C -0.445 174.945 175.510 -0.200 0.000 1.135 64 N CA 0.192 53.049 53.050 -0.322 0.000 0.835 64 N CB 0.167 38.363 38.487 -0.485 0.000 0.989 64 N HN 0.139 nan 8.380 nan 0.000 0.478 65 N N -0.033 118.571 118.700 -0.159 0.000 2.735 65 N HA -0.148 4.593 4.740 0.002 0.000 0.248 65 N C -1.157 174.291 175.510 -0.104 0.000 1.083 65 N CA 0.424 53.405 53.050 -0.114 0.000 0.703 65 N CB -1.420 37.007 38.487 -0.099 0.000 1.005 65 N HN -0.002 nan 8.380 nan 0.000 0.550 66 V N 0.748 120.592 119.914 -0.117 0.000 2.370 66 V HA 0.352 4.473 4.120 0.002 0.000 0.279 66 V C -1.822 174.234 176.094 -0.063 0.000 1.029 66 V CA -1.521 60.727 62.300 -0.088 0.000 0.870 66 V CB 1.631 33.394 31.823 -0.100 0.000 0.984 66 V HN -0.030 nan 8.190 nan 0.000 0.451 67 P HA 0.052 nan 4.420 nan 0.000 0.263 67 P C -0.365 176.922 177.300 -0.021 0.000 1.195 67 P CA 0.095 63.176 63.100 -0.031 0.000 0.762 67 P CB 0.360 32.046 31.700 -0.024 0.000 0.799 68 V N 5.417 125.321 119.914 -0.016 0.000 2.470 68 V HA 0.043 4.164 4.120 0.002 0.000 0.276 68 V C 0.711 176.806 176.094 0.003 0.000 1.040 68 V CA 0.317 62.614 62.300 -0.004 0.000 1.008 68 V CB 0.120 31.941 31.823 -0.003 0.000 0.990 68 V HN 0.485 nan 8.190 nan 0.000 0.477 69 Q N 5.520 125.326 119.800 0.009 0.000 2.506 69 Q HA 0.463 4.804 4.340 0.002 0.000 0.242 69 Q C -1.002 175.010 176.000 0.019 0.000 1.060 69 Q CA -0.290 55.520 55.803 0.012 0.000 0.826 69 Q CB 1.448 30.192 28.738 0.010 0.000 1.169 69 Q HN 0.651 nan 8.270 nan 0.000 0.521 70 L N 2.585 123.821 121.223 0.022 0.000 2.319 70 L HA 0.323 4.664 4.340 0.002 0.000 0.280 70 L C 0.876 177.762 176.870 0.026 0.000 1.099 70 L CA -0.225 54.633 54.840 0.030 0.000 0.828 70 L CB 0.580 42.660 42.059 0.035 0.000 1.150 70 L HN 0.546 nan 8.230 nan 0.000 0.442 71 T N -0.951 113.621 114.554 0.029 0.000 2.910 71 T HA 0.365 4.716 4.350 0.002 0.000 0.279 71 T C 0.340 175.056 174.700 0.027 0.000 0.989 71 T CA -0.825 61.290 62.100 0.025 0.000 0.968 71 T CB 1.418 70.301 68.868 0.024 0.000 1.135 71 T HN 0.562 nan 8.240 nan 0.000 0.562 72 S N 0.893 116.606 115.700 0.022 0.000 2.525 72 S HA 0.235 4.706 4.470 0.002 0.000 0.285 72 S C 0.161 174.776 174.600 0.025 0.000 1.283 72 S CA -0.904 57.309 58.200 0.021 0.000 1.072 72 S CB -0.594 62.615 63.200 0.016 0.000 0.867 72 S HN 0.563 nan 8.310 nan 0.000 0.492 73 I N 3.926 124.512 120.570 0.027 0.000 2.291 73 I HA 0.165 4.336 4.170 0.002 0.000 0.292 73 I C 0.769 176.899 176.117 0.022 0.000 1.064 73 I CA -0.358 60.961 61.300 0.031 0.000 1.269 73 I CB -0.367 37.657 38.000 0.039 0.000 1.418 73 I HN 0.809 nan 8.210 nan 0.000 0.485 74 S N 4.468 120.178 115.700 0.017 0.000 2.563 74 S HA 0.374 4.845 4.470 0.002 0.000 0.284 74 S C 0.688 175.294 174.600 0.010 0.000 1.331 74 S CA -0.819 57.388 58.200 0.010 0.000 1.047 74 S CB 0.685 63.887 63.200 0.004 0.000 0.859 74 S HN 0.742 nan 8.310 nan 0.000 0.514 75 A N 3.647 126.474 122.820 0.011 0.000 2.540 75 A HA 0.444 4.765 4.320 0.002 0.000 0.239 75 A C -1.307 176.289 177.584 0.019 0.000 1.061 75 A CA -1.023 51.024 52.037 0.018 0.000 0.758 75 A CB -0.797 18.214 19.000 0.019 0.000 0.991 75 A HN 0.744 nan 8.150 nan 0.000 0.502 76 P HA 0.197 nan 4.420 nan 0.000 0.274 76 P C -0.318 177.008 177.300 0.043 0.000 1.237 76 P CA -0.496 62.615 63.100 0.019 0.000 0.793 76 P CB 0.475 32.196 31.700 0.036 0.000 0.977 77 E N 1.365 121.553 120.200 -0.020 0.000 2.442 77 E HA -0.099 4.252 4.350 0.002 0.000 0.262 77 E C 0.463 176.984 176.600 -0.131 0.000 1.004 77 E CA -0.028 56.289 56.400 -0.138 0.000 0.928 77 E CB -0.006 29.532 29.700 -0.271 0.000 0.937 77 E HN 0.609 nan 8.360 nan 0.000 0.446 78 H N 1.571 120.449 119.070 -0.320 0.000 3.241 78 H HA 0.263 4.820 4.556 0.001 0.000 0.260 78 H C -0.436 174.641 175.328 -0.419 0.000 1.084 78 H CA -0.566 55.369 56.048 -0.188 0.000 1.203 78 H CB 0.372 30.146 29.762 0.020 0.000 1.524 78 H HN 0.296 nan 8.280 nan 0.000 0.521 79 K N 1.385 121.134 120.400 -1.085 0.000 2.262 79 K HA 0.396 4.717 4.320 0.002 0.000 0.282 79 K C -1.446 174.529 176.600 -1.041 0.000 1.066 79 K CA -0.237 55.590 56.287 -0.767 0.000 0.901 79 K CB 0.964 33.102 32.500 -0.603 0.000 1.089 79 K HN -0.018 nan 8.250 nan 0.000 0.476 80 F N 0.294 120.059 119.950 -0.308 0.000 2.588 80 F HA 0.250 4.778 4.527 0.002 0.000 0.314 80 F C 1.214 176.709 175.800 -0.509 0.000 1.069 80 F CA -0.843 56.797 58.000 -0.601 0.000 0.931 80 F CB 1.980 40.302 39.000 -1.130 0.000 1.260 80 F HN 0.477 nan 8.300 nan 0.000 0.465 81 E N 0.802 120.869 120.200 -0.222 0.000 2.216 81 E HA 0.375 4.726 4.350 0.002 0.000 0.192 81 E C 0.638 177.177 176.600 -0.103 0.000 0.973 81 E CA 0.289 56.633 56.400 -0.093 0.000 0.851 81 E CB 0.672 30.344 29.700 -0.047 0.000 0.804 81 E HN 0.794 nan 8.360 nan 0.000 0.477 82 G N -0.224 108.361 108.800 -0.359 0.000 2.320 82 G HA2 0.095 4.056 3.960 0.002 0.000 0.296 82 G HA3 0.095 4.056 3.960 0.002 0.000 0.296 82 G C -0.339 174.420 174.900 -0.234 0.000 1.306 82 G CA -0.735 44.254 45.100 -0.187 0.000 0.836 82 G HN 0.019 nan 8.290 nan 0.000 0.517 83 L N 0.295 121.538 121.223 0.034 0.000 2.017 83 L HA 0.067 4.408 4.340 0.002 0.000 0.208 83 L C 2.913 179.872 176.870 0.149 0.000 1.073 83 L CA 3.462 58.379 54.840 0.128 0.000 0.745 83 L CB -0.775 41.391 42.059 0.178 0.000 0.894 83 L HN 0.687 nan 8.230 nan 0.000 0.432 84 T N -0.842 113.761 114.554 0.082 0.000 2.684 84 T HA -0.270 4.081 4.350 0.002 0.000 0.267 84 T C 1.774 176.525 174.700 0.084 0.000 1.036 84 T CA 1.761 63.911 62.100 0.083 0.000 1.148 84 T CB -0.276 68.617 68.868 0.040 0.000 0.863 84 T HN 0.476 nan 8.240 nan 0.000 0.436 85 Q N 0.252 120.060 119.800 0.013 0.000 2.119 85 Q HA -0.066 4.274 4.340 0.002 0.000 0.201 85 Q C 2.387 178.368 176.000 -0.031 0.000 0.972 85 Q CA 1.134 56.933 55.803 -0.007 0.000 0.847 85 Q CB -0.279 28.435 28.738 -0.040 0.000 0.903 85 Q HN 0.545 nan 8.270 nan 0.000 0.433 86 I N -0.010 120.478 120.570 -0.137 0.000 2.163 86 I HA -0.290 3.881 4.170 0.002 0.000 0.243 86 I C 1.842 177.854 176.117 -0.174 0.000 1.085 86 I CA 1.336 62.453 61.300 -0.304 0.000 1.347 86 I CB -0.268 37.425 38.000 -0.511 0.000 1.044 86 I HN 0.172 nan 8.210 nan 0.000 0.408 87 F N 0.630 120.600 119.950 0.034 0.000 2.325 87 F HA -0.141 4.387 4.527 0.001 0.000 0.299 87 F C 2.631 178.545 175.800 0.191 0.000 1.090 87 F CA 1.003 59.101 58.000 0.163 0.000 1.392 87 F CB -0.350 38.714 39.000 0.107 0.000 1.053 87 F HN 0.065 nan 8.300 nan 0.000 0.521 88 Q N 0.214 120.162 119.800 0.246 0.000 2.079 88 Q HA -0.198 4.143 4.340 0.002 0.000 0.200 88 Q C 2.127 178.225 176.000 0.163 0.000 0.974 88 Q CA 1.397 57.324 55.803 0.206 0.000 0.840 88 Q CB -0.162 28.653 28.738 0.128 0.000 0.898 88 Q HN 0.381 nan 8.270 nan 0.000 0.430 89 K N 0.222 120.673 120.400 0.084 0.000 2.057 89 K HA -0.094 4.227 4.320 0.002 0.000 0.206 89 K C 2.107 178.728 176.600 0.035 0.000 1.050 89 K CA 1.064 57.372 56.287 0.035 0.000 0.935 89 K CB -0.132 32.369 32.500 0.003 0.000 0.715 89 K HN 0.126 nan 8.250 nan 0.000 0.439 90 A N 0.793 123.633 122.820 0.033 0.000 1.877 90 A HA -0.209 4.112 4.320 0.002 0.000 0.216 90 A C 2.069 179.700 177.584 0.078 0.000 1.186 90 A CA 1.333 53.385 52.037 0.026 0.000 0.620 90 A CB -0.789 18.245 19.000 0.056 0.000 0.822 90 A HN 0.395 nan 8.150 nan 0.000 0.443 91 Y N 1.116 121.479 120.300 0.106 0.000 2.128 91 Y HA -0.200 4.351 4.550 0.002 0.000 0.284 91 Y C 2.174 178.116 175.900 0.070 0.000 1.154 91 Y CA 2.048 60.225 58.100 0.128 0.000 1.149 91 Y CB -0.608 37.974 38.460 0.203 0.000 0.976 91 Y HN 0.520 nan 8.280 nan 0.000 0.505 92 E N -1.470 118.708 120.200 -0.035 0.000 2.110 92 E HA -0.292 4.059 4.350 0.002 0.000 0.193 92 E C 2.031 178.604 176.600 -0.046 0.000 0.988 92 E CA 1.378 57.705 56.400 -0.122 0.000 0.804 92 E CB -0.382 29.297 29.700 -0.035 0.000 0.745 92 E HN 0.608 nan 8.360 nan 0.000 0.458 93 H N 1.135 120.158 119.070 -0.078 0.000 2.353 93 H HA -0.089 4.468 4.556 0.001 0.000 0.300 93 H C 1.884 177.212 175.328 -0.000 0.000 1.090 93 H CA 1.584 57.604 56.048 -0.047 0.000 1.327 93 H CB 0.210 29.909 29.762 -0.106 0.000 1.383 93 H HN 0.021 nan 8.280 nan 0.000 0.508 94 E N 0.571 120.706 120.200 -0.108 0.000 2.110 94 E HA -0.174 4.177 4.350 0.002 0.000 0.193 94 E C 2.248 178.764 176.600 -0.141 0.000 0.988 94 E CA 0.989 57.312 56.400 -0.128 0.000 0.804 94 E CB -0.171 29.506 29.700 -0.039 0.000 0.745 94 E HN 0.707 nan 8.360 nan 0.000 0.458 95 Q N -0.257 119.434 119.800 -0.181 0.000 2.084 95 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 95 Q C 2.295 178.217 176.000 -0.129 0.000 0.978 95 Q CA 1.280 56.972 55.803 -0.185 0.000 0.844 95 Q CB -0.313 28.257 28.738 -0.280 0.000 0.898 95 Q HN 0.475 nan 8.270 nan 0.000 0.426 96 H N 0.592 119.546 119.070 -0.194 0.000 2.353 96 H HA -0.111 4.446 4.556 0.002 0.000 0.300 96 H C 1.903 177.116 175.328 -0.191 0.000 1.090 96 H CA 1.127 57.075 56.048 -0.167 0.000 1.327 96 H CB 0.280 29.960 29.762 -0.138 0.000 1.383 96 H HN 0.162 nan 8.280 nan 0.000 0.508 97 I N 0.789 121.173 120.570 -0.311 0.000 2.179 97 I HA -0.218 3.953 4.170 0.002 0.000 0.242 97 I C 2.647 178.575 176.117 -0.315 0.000 1.088 97 I CA 0.862 61.968 61.300 -0.323 0.000 1.357 97 I CB -1.283 36.569 38.000 -0.246 0.000 1.051 97 I HN 0.203 nan 8.210 nan 0.000 0.409 98 S N 0.264 115.814 115.700 -0.251 0.000 2.359 98 S HA -0.257 4.214 4.470 0.002 0.000 0.224 98 S C 1.950 176.410 174.600 -0.234 0.000 1.035 98 S CA 1.671 59.733 58.200 -0.230 0.000 1.018 98 S CB -0.295 62.824 63.200 -0.136 0.000 0.876 98 S HN 0.503 nan 8.310 nan 0.000 0.448 99 E N 1.188 121.253 120.200 -0.226 0.000 2.085 99 E HA -0.182 4.169 4.350 0.002 0.000 0.194 99 E C 2.161 178.619 176.600 -0.236 0.000 0.994 99 E CA 1.549 57.828 56.400 -0.202 0.000 0.801 99 E CB -0.184 29.410 29.700 -0.177 0.000 0.743 99 E HN 0.615 nan 8.360 nan 0.000 0.453 100 S N 0.435 115.930 115.700 -0.342 0.000 2.368 100 S HA -0.176 4.295 4.470 0.002 0.000 0.225 100 S C 2.062 176.529 174.600 -0.222 0.000 1.030 100 S CA 1.290 59.314 58.200 -0.294 0.000 0.999 100 S CB -0.615 62.375 63.200 -0.350 0.000 0.844 100 S HN 0.358 nan 8.310 nan 0.000 0.459 101 I N 2.483 122.889 120.570 -0.275 0.000 2.252 101 I HA -0.159 4.012 4.170 0.002 0.000 0.245 101 I C 2.421 178.399 176.117 -0.232 0.000 1.102 101 I CA 1.115 62.232 61.300 -0.306 0.000 1.385 101 I CB -0.644 37.023 38.000 -0.555 0.000 1.064 101 I HN 0.279 nan 8.210 nan 0.000 0.414 102 N N 1.142 119.721 118.700 -0.202 0.000 2.149 102 N HA -0.227 4.514 4.740 0.002 0.000 0.188 102 N C 1.643 177.117 175.510 -0.061 0.000 1.019 102 N CA 1.523 54.495 53.050 -0.130 0.000 0.857 102 N CB -0.725 37.698 38.487 -0.107 0.000 0.997 102 N HN 0.374 nan 8.380 nan 0.000 0.426 103 N N 0.995 119.658 118.700 -0.061 0.000 2.084 103 N HA -0.023 4.718 4.740 0.002 0.000 0.190 103 N C 1.676 177.204 175.510 0.030 0.000 1.030 103 N CA 0.912 53.967 53.050 0.009 0.000 0.849 103 N CB -0.118 38.330 38.487 -0.065 0.000 1.012 103 N HN 0.220 nan 8.380 nan 0.000 0.423 104 I N -0.604 119.927 120.570 -0.064 0.000 2.226 104 I HA -0.211 3.960 4.170 0.002 0.000 0.245 104 I C 1.954 178.093 176.117 0.038 0.000 1.100 104 I CA 0.707 61.983 61.300 -0.040 0.000 1.374 104 I CB -0.356 37.617 38.000 -0.045 0.000 1.057 104 I HN 0.027 nan 8.210 nan 0.000 0.413 105 V N 0.991 120.898 119.914 -0.012 0.000 2.427 105 V HA -0.299 3.822 4.120 0.002 0.000 0.248 105 V C 2.198 178.377 176.094 0.142 0.000 1.051 105 V CA 2.311 64.615 62.300 0.006 0.000 1.048 105 V CB -0.656 31.080 31.823 -0.145 0.000 0.666 105 V HN 0.458 nan 8.190 nan 0.000 0.456 106 D N -0.828 119.644 120.400 0.121 0.000 2.144 106 D HA -0.195 4.446 4.640 0.002 0.000 0.199 106 D C 2.107 178.466 176.300 0.097 0.000 0.984 106 D CA 1.377 55.446 54.000 0.114 0.000 0.834 106 D CB -0.151 40.703 40.800 0.090 0.000 0.955 106 D HN 0.579 nan 8.370 nan 0.000 0.465 107 H N -0.773 118.307 119.070 0.017 0.000 2.428 107 H HA 0.043 4.600 4.556 0.002 0.000 0.296 107 H C 1.979 177.312 175.328 0.009 0.000 1.062 107 H CA 0.952 57.007 56.048 0.011 0.000 1.350 107 H CB 0.159 29.927 29.762 0.009 0.000 1.403 107 H HN 0.226 nan 8.280 nan 0.000 0.533 108 A N 1.310 124.215 122.820 0.142 0.000 1.902 108 A HA -0.119 4.202 4.320 0.002 0.000 0.217 108 A C 2.509 180.052 177.584 -0.070 0.000 1.181 108 A CA 0.975 53.051 52.037 0.065 0.000 0.623 108 A CB -0.683 18.395 19.000 0.131 0.000 0.818 108 A HN 0.239 nan 8.150 nan 0.000 0.443 109 I N -0.448 120.112 120.570 -0.016 0.000 2.127 109 I HA -0.307 3.864 4.170 0.002 0.000 0.241 109 I C 2.496 178.569 176.117 -0.072 0.000 1.075 109 I CA 1.814 63.055 61.300 -0.099 0.000 1.334 109 I CB -0.309 37.694 38.000 0.006 0.000 1.040 109 I HN 0.295 nan 8.210 nan 0.000 0.405 110 K N 0.520 120.889 120.400 -0.051 0.000 2.097 110 K HA -0.143 4.178 4.320 0.002 0.000 0.206 110 K C 1.931 178.505 176.600 -0.043 0.000 1.049 110 K CA 1.869 58.119 56.287 -0.061 0.000 0.933 110 K CB -0.203 32.226 32.500 -0.118 0.000 0.717 110 K HN 0.397 nan 8.250 nan 0.000 0.442 111 S N 0.282 115.961 115.700 -0.035 0.000 2.605 111 S HA 0.128 4.599 4.470 0.002 0.000 0.217 111 S C 0.085 174.670 174.600 -0.024 0.000 0.958 111 S CA -0.244 57.948 58.200 -0.015 0.000 0.919 111 S CB -0.085 63.124 63.200 0.014 0.000 0.780 111 S HN 0.190 nan 8.310 nan 0.000 0.507 112 K N 0.704 121.063 120.400 -0.069 0.000 3.088 112 K HA -0.169 4.152 4.320 0.002 0.000 0.273 112 K C -0.761 175.783 176.600 -0.093 0.000 1.111 112 K CA 0.924 57.174 56.287 -0.061 0.000 0.803 112 K CB -1.764 30.776 32.500 0.066 0.000 1.226 112 K HN 0.480 nan 8.250 nan 0.000 0.485 113 D N 0.564 120.867 120.400 -0.161 0.000 2.522 113 D HA 0.067 4.708 4.640 0.002 0.000 0.218 113 D C 0.833 177.075 176.300 -0.098 0.000 1.149 113 D CA -0.147 53.825 54.000 -0.047 0.000 0.981 113 D CB 0.309 41.130 40.800 0.035 0.000 1.041 113 D HN 0.205 nan 8.370 nan 0.000 0.518 114 H N 1.896 121.040 119.070 0.124 0.000 2.535 114 H HA 0.084 4.641 4.556 0.001 0.000 0.273 114 H C 1.713 177.175 175.328 0.223 0.000 0.983 114 H CA 0.820 56.959 56.048 0.152 0.000 1.238 114 H CB 0.481 30.265 29.762 0.038 0.000 1.412 114 H HN 0.505 nan 8.280 nan 0.000 0.562 115 A N 0.630 123.616 122.820 0.276 0.000 1.902 115 A HA -0.155 4.166 4.320 0.002 0.000 0.217 115 A C 2.524 180.323 177.584 0.359 0.000 1.181 115 A CA 2.059 54.277 52.037 0.302 0.000 0.623 115 A CB -0.741 18.417 19.000 0.265 0.000 0.818 115 A HN 0.303 nan 8.150 nan 0.000 0.443 116 T N -1.100 113.655 114.554 0.334 0.000 2.812 116 T HA -0.060 4.291 4.350 0.002 0.000 0.264 116 T C 1.603 176.401 174.700 0.163 0.000 1.042 116 T CA 1.297 63.555 62.100 0.264 0.000 1.140 116 T CB -0.388 68.643 68.868 0.270 0.000 0.870 116 T HN 0.461 nan 8.240 nan 0.000 0.445 117 F N 3.012 122.989 119.950 0.045 0.000 2.065 117 F HA -0.203 4.325 4.527 0.002 0.000 0.298 117 F C 2.407 178.226 175.800 0.033 0.000 1.112 117 F CA 1.649 59.659 58.000 0.017 0.000 1.212 117 F CB -0.344 38.676 39.000 0.034 0.000 0.975 117 F HN 0.101 nan 8.300 nan 0.000 0.476 118 N N 0.219 119.135 118.700 0.361 0.000 2.120 118 N HA -0.286 4.455 4.740 0.002 0.000 0.188 118 N C 2.174 177.731 175.510 0.078 0.000 1.024 118 N CA 1.774 54.963 53.050 0.232 0.000 0.852 118 N CB -0.660 38.000 38.487 0.289 0.000 1.003 118 N HN 0.485 nan 8.380 nan 0.000 0.424 119 F N 1.649 121.566 119.950 -0.055 0.000 2.126 119 F HA -0.075 4.453 4.527 0.001 0.000 0.299 119 F C 2.036 177.700 175.800 -0.227 0.000 1.096 119 F CA 1.095 59.002 58.000 -0.156 0.000 1.255 119 F CB -0.244 38.388 39.000 -0.615 0.000 0.997 119 F HN -0.010 nan 8.300 nan 0.000 0.479 120 L N 0.460 121.316 121.223 -0.613 0.000 2.551 120 L HA -0.126 4.215 4.340 0.002 0.000 0.228 120 L C 2.220 178.594 176.870 -0.828 0.000 1.153 120 L CA 0.063 54.396 54.840 -0.845 0.000 0.851 120 L CB -0.626 41.142 42.059 -0.485 0.000 0.959 120 L HN 0.225 nan 8.230 nan 0.000 0.451 121 Q N 0.226 119.675 119.800 -0.585 0.000 2.084 121 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 121 Q C 2.061 177.863 176.000 -0.329 0.000 0.978 121 Q CA 1.784 57.341 55.803 -0.410 0.000 0.844 121 Q CB -0.508 28.097 28.738 -0.222 0.000 0.898 121 Q HN 0.760 nan 8.270 nan 0.000 0.426 122 W N -0.309 120.844 121.300 -0.246 0.000 2.342 122 W HA -0.221 4.441 4.660 0.002 0.000 0.297 122 W C 1.658 178.093 176.519 -0.139 0.000 1.213 122 W CA 0.890 58.130 57.345 -0.174 0.000 1.251 122 W CB -1.263 28.085 29.460 -0.186 0.000 1.136 122 W HN 0.103 nan 8.180 nan 0.000 0.526 123 Y N 2.235 121.642 120.300 -1.488 0.000 2.243 123 Y HA -0.097 4.454 4.550 0.001 0.000 0.293 123 Y C 2.685 178.140 175.900 -0.740 0.000 1.124 123 Y CA 1.592 58.755 58.100 -1.563 0.000 1.159 123 Y CB -0.980 36.217 38.460 -2.106 0.000 1.008 123 Y HN -0.184 nan 8.280 nan 0.000 0.527 124 V N 0.596 120.132 119.914 -0.630 0.000 2.287 124 V HA -0.358 3.762 4.120 0.002 0.000 0.248 124 V C 2.713 178.656 176.094 -0.253 0.000 1.053 124 V CA 2.038 64.067 62.300 -0.453 0.000 1.027 124 V CB -1.667 29.923 31.823 -0.388 0.000 0.646 124 V HN 0.495 nan 8.190 nan 0.000 0.447 125 A N -0.384 122.331 122.820 -0.174 0.000 1.858 125 A HA -0.245 4.076 4.320 0.002 0.000 0.216 125 A C 2.184 179.791 177.584 0.038 0.000 1.190 125 A CA 1.940 53.959 52.037 -0.030 0.000 0.617 125 A CB -0.526 18.477 19.000 0.006 0.000 0.827 125 A HN 0.634 nan 8.150 nan 0.000 0.443 126 E N -1.043 119.179 120.200 0.037 0.000 2.077 126 E HA -0.254 4.097 4.350 0.002 0.000 0.193 126 E C 2.260 178.898 176.600 0.064 0.000 0.989 126 E CA 1.347 57.813 56.400 0.111 0.000 0.800 126 E CB -0.156 29.686 29.700 0.238 0.000 0.746 126 E HN 0.652 nan 8.360 nan 0.000 0.452 127 Q N 0.646 120.391 119.800 -0.091 0.000 2.084 127 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 127 Q C 1.927 177.927 176.000 0.001 0.000 0.978 127 Q CA 2.022 57.764 55.803 -0.103 0.000 0.844 127 Q CB -0.434 28.085 28.738 -0.364 0.000 0.898 127 Q HN 0.404 nan 8.270 nan 0.000 0.426 128 H N 0.182 119.205 119.070 -0.079 0.000 2.352 128 H HA -0.086 4.471 4.556 0.001 0.000 0.299 128 H C 1.848 177.203 175.328 0.046 0.000 1.097 128 H CA 2.100 58.134 56.048 -0.022 0.000 1.311 128 H CB -0.056 29.680 29.762 -0.043 0.000 1.377 128 H HN 0.398 nan 8.280 nan 0.000 0.504 129 E N 0.494 120.671 120.200 -0.039 0.000 2.110 129 E HA -0.195 4.156 4.350 0.002 0.000 0.193 129 E C 1.917 178.532 176.600 0.025 0.000 0.988 129 E CA 1.481 57.856 56.400 -0.042 0.000 0.804 129 E CB 0.039 29.779 29.700 0.067 0.000 0.745 129 E HN 0.735 nan 8.360 nan 0.000 0.458 130 E N 0.305 120.577 120.200 0.120 0.000 2.072 130 E HA -0.164 4.186 4.350 0.002 0.000 0.190 130 E C 2.105 178.884 176.600 0.298 0.000 0.982 130 E CA 0.760 57.313 56.400 0.254 0.000 0.803 130 E CB -0.073 29.847 29.700 0.367 0.000 0.755 130 E HN 0.295 nan 8.360 nan 0.000 0.453 131 E N 0.705 121.009 120.200 0.174 0.000 2.051 131 E HA -0.185 4.166 4.350 0.002 0.000 0.192 131 E C 2.137 178.863 176.600 0.211 0.000 0.991 131 E CA 1.102 57.634 56.400 0.220 0.000 0.799 131 E CB 0.170 29.947 29.700 0.128 0.000 0.748 131 E HN 0.038 nan 8.360 nan 0.000 0.449 132 V N 1.323 121.234 119.914 -0.006 0.000 2.332 132 V HA -0.264 3.857 4.120 0.002 0.000 0.248 132 V C 2.452 178.538 176.094 -0.013 0.000 1.055 132 V CA 1.559 63.822 62.300 -0.061 0.000 1.038 132 V CB -0.519 31.176 31.823 -0.213 0.000 0.651 132 V HN 0.339 nan 8.190 nan 0.000 0.450 133 L N -0.452 120.790 121.223 0.033 0.000 2.012 133 L HA -0.165 4.176 4.340 0.002 0.000 0.210 133 L C 2.167 179.000 176.870 -0.061 0.000 1.073 133 L CA 2.157 56.995 54.840 -0.005 0.000 0.748 133 L CB -0.749 41.340 42.059 0.050 0.000 0.891 133 L HN 0.255 nan 8.230 nan 0.000 0.431 134 F N 0.001 119.986 119.950 0.059 0.000 2.186 134 F HA -0.179 4.349 4.527 0.002 0.000 0.299 134 F C 2.547 178.263 175.800 -0.140 0.000 1.090 134 F CA 1.699 59.761 58.000 0.104 0.000 1.307 134 F CB -0.570 38.592 39.000 0.270 0.000 1.019 134 F HN 0.094 nan 8.300 nan 0.000 0.489 135 K N 0.701 120.982 120.400 -0.200 0.000 2.063 135 K HA -0.204 4.117 4.320 0.002 0.000 0.208 135 K C 1.480 177.889 176.600 -0.318 0.000 1.048 135 K CA 2.011 57.930 56.287 -0.612 0.000 0.928 135 K CB -0.552 31.661 32.500 -0.478 0.000 0.713 135 K HN 0.165 nan 8.250 nan 0.000 0.442 136 D N 0.705 120.988 120.400 -0.195 0.000 2.117 136 D HA -0.093 4.548 4.640 0.002 0.000 0.198 136 D C 2.101 178.284 176.300 -0.194 0.000 0.982 136 D CA 1.010 54.914 54.000 -0.160 0.000 0.828 136 D CB -0.123 40.614 40.800 -0.105 0.000 0.967 136 D HN 0.293 nan 8.370 nan 0.000 0.464 137 I N 0.285 120.702 120.570 -0.254 0.000 2.252 137 I HA -0.212 3.959 4.170 0.002 0.000 0.245 137 I C 2.302 178.194 176.117 -0.375 0.000 1.102 137 I CA 0.344 61.414 61.300 -0.382 0.000 1.385 137 I CB -0.088 37.498 38.000 -0.691 0.000 1.064 137 I HN 0.002 nan 8.210 nan 0.000 0.414 138 L N 0.998 122.077 121.223 -0.240 0.000 2.012 138 L HA -0.271 4.070 4.340 0.002 0.000 0.210 138 L C 1.972 178.741 176.870 -0.169 0.000 1.073 138 L CA 2.057 56.812 54.840 -0.142 0.000 0.748 138 L CB -0.882 41.145 42.059 -0.054 0.000 0.891 138 L HN 0.177 nan 8.230 nan 0.000 0.431 139 D N -0.473 119.812 120.400 -0.193 0.000 2.133 139 D HA -0.225 4.416 4.640 0.002 0.000 0.195 139 D C 2.205 178.385 176.300 -0.201 0.000 0.997 139 D CA 1.248 55.145 54.000 -0.171 0.000 0.840 139 D CB 0.001 40.703 40.800 -0.163 0.000 0.947 139 D HN 0.160 nan 8.370 nan 0.000 0.452 140 K N 0.390 120.628 120.400 -0.270 0.000 2.062 140 K HA 0.057 4.378 4.320 0.002 0.000 0.205 140 K C 2.125 178.533 176.600 -0.319 0.000 1.051 140 K CA 0.480 56.542 56.287 -0.375 0.000 0.941 140 K CB -0.462 31.672 32.500 -0.610 0.000 0.719 140 K HN 0.157 nan 8.250 nan 0.000 0.440 141 I N 0.955 121.355 120.570 -0.283 0.000 2.208 141 I HA -0.283 3.888 4.170 0.002 0.000 0.245 141 I C 1.870 177.901 176.117 -0.143 0.000 1.097 141 I CA 1.464 62.635 61.300 -0.215 0.000 1.363 141 I CB -0.223 37.649 38.000 -0.212 0.000 1.051 141 I HN 0.264 nan 8.210 nan 0.000 0.413 142 E N 0.336 120.460 120.200 -0.126 0.000 2.152 142 E HA -0.205 4.146 4.350 0.002 0.000 0.192 142 E C 2.115 178.658 176.600 -0.095 0.000 0.983 142 E CA 0.883 57.231 56.400 -0.087 0.000 0.818 142 E CB -0.103 29.558 29.700 -0.065 0.000 0.758 142 E HN 0.345 nan 8.360 nan 0.000 0.467 143 L N 1.242 122.388 121.223 -0.128 0.000 2.027 143 L HA -0.119 4.222 4.340 0.002 0.000 0.206 143 L C 2.094 178.891 176.870 -0.121 0.000 1.074 143 L CA 1.436 56.200 54.840 -0.126 0.000 0.745 143 L CB -0.206 41.757 42.059 -0.159 0.000 0.898 143 L HN 0.029 nan 8.230 nan 0.000 0.433 144 I N -0.279 120.203 120.570 -0.146 0.000 2.142 144 I HA 0.011 4.182 4.170 0.002 0.000 0.240 144 I C 1.415 177.481 176.117 -0.085 0.000 1.078 144 I CA 0.808 62.035 61.300 -0.121 0.000 1.343 144 I CB -1.028 36.888 38.000 -0.140 0.000 1.046 144 I HN 0.482 nan 8.210 nan 0.000 0.405 145 G N 1.544 110.298 108.800 -0.077 0.000 2.795 145 G HA2 -0.255 3.706 3.960 0.002 0.000 0.664 145 G HA3 -0.255 3.706 3.960 0.002 0.000 0.664 145 G C 0.100 174.979 174.900 -0.036 0.000 1.381 145 G CA 0.056 45.125 45.100 -0.051 0.000 0.853 145 G HN 0.484 nan 8.290 nan 0.000 0.545 146 N N -0.246 118.443 118.700 -0.018 0.000 2.203 146 N HA 0.095 4.836 4.740 0.002 0.000 0.207 146 N C 0.342 175.851 175.510 -0.003 0.000 1.130 146 N CA 0.587 53.640 53.050 0.004 0.000 0.861 146 N CB 0.447 38.949 38.487 0.026 0.000 1.005 146 N HN 0.822 nan 8.380 nan 0.000 0.507 147 E N 0.874 121.055 120.200 -0.032 0.000 2.349 147 E HA 0.175 4.526 4.350 0.002 0.000 0.262 147 E C -0.353 176.183 176.600 -0.106 0.000 1.088 147 E CA -0.718 55.652 56.400 -0.050 0.000 0.899 147 E CB 0.305 29.972 29.700 -0.055 0.000 1.044 147 E HN 0.084 nan 8.360 nan 0.000 0.420 148 N N 3.319 121.950 118.700 -0.115 0.000 2.678 148 N HA -0.254 4.487 4.740 0.002 0.000 0.268 148 N C -0.116 175.045 175.510 -0.582 0.000 1.010 148 N CA 1.547 54.452 53.050 -0.242 0.000 0.784 148 N CB -1.680 36.648 38.487 -0.266 0.000 0.905 148 N HN 0.865 nan 8.380 nan 0.000 0.552 149 H N -4.559 114.542 119.070 0.051 0.000 3.047 149 H HA -0.233 4.324 4.556 0.002 0.000 0.263 149 H C 1.280 176.679 175.328 0.120 0.000 1.168 149 H CA 1.276 57.379 56.048 0.092 0.000 1.152 149 H CB -1.551 28.265 29.762 0.089 0.000 1.278 149 H HN 0.488 nan 8.280 nan 0.000 0.339 150 G N 1.109 109.930 108.800 0.036 0.000 2.422 150 G HA2 -0.130 3.831 3.960 0.002 0.000 0.218 150 G HA3 -0.130 3.831 3.960 0.002 0.000 0.218 150 G C 1.646 176.585 174.900 0.065 0.000 1.146 150 G CA 0.926 46.045 45.100 0.032 0.000 0.769 150 G HN 0.313 nan 8.290 nan 0.000 0.547 151 L N -0.325 120.956 121.223 0.098 0.000 2.017 151 L HA -0.027 4.314 4.340 0.002 0.000 0.208 151 L C 2.499 179.448 176.870 0.132 0.000 1.073 151 L CA 1.615 56.518 54.840 0.105 0.000 0.745 151 L CB -0.946 41.191 42.059 0.131 0.000 0.894 151 L HN 0.391 nan 8.230 nan 0.000 0.432 152 Y N -0.437 119.907 120.300 0.073 0.000 2.128 152 Y HA -0.269 4.282 4.550 0.002 0.000 0.284 152 Y C 2.251 178.184 175.900 0.055 0.000 1.154 152 Y CA 1.901 60.041 58.100 0.065 0.000 1.149 152 Y CB -0.399 38.105 38.460 0.074 0.000 0.976 152 Y HN 0.163 nan 8.280 nan 0.000 0.505 153 L N -0.264 120.930 121.223 -0.049 0.000 2.017 153 L HA -0.222 4.119 4.340 0.002 0.000 0.208 153 L C 2.834 179.616 176.870 -0.146 0.000 1.073 153 L CA 1.233 55.981 54.840 -0.153 0.000 0.745 153 L CB -1.208 40.860 42.059 0.014 0.000 0.894 153 L HN 0.353 nan 8.230 nan 0.000 0.432 154 A N 0.055 122.817 122.820 -0.096 0.000 1.908 154 A HA -0.302 4.019 4.320 0.002 0.000 0.218 154 A C 1.968 179.491 177.584 -0.102 0.000 1.181 154 A CA 2.287 54.260 52.037 -0.108 0.000 0.627 154 A CB -0.696 18.237 19.000 -0.112 0.000 0.818 154 A HN 0.442 nan 8.150 nan 0.000 0.445 155 D N -1.273 119.066 120.400 -0.101 0.000 2.117 155 D HA -0.140 4.501 4.640 0.002 0.000 0.198 155 D C 2.149 178.364 176.300 -0.142 0.000 0.982 155 D CA 1.251 55.196 54.000 -0.091 0.000 0.828 155 D CB -0.051 40.738 40.800 -0.019 0.000 0.967 155 D HN 0.323 nan 8.370 nan 0.000 0.464 156 Q N -0.744 118.907 119.800 -0.248 0.000 2.124 156 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 156 Q C 1.972 177.875 176.000 -0.162 0.000 0.977 156 Q CA 0.928 56.579 55.803 -0.253 0.000 0.850 156 Q CB -0.629 27.845 28.738 -0.441 0.000 0.901 156 Q HN 0.534 nan 8.270 nan 0.000 0.429 157 Y N 1.134 121.288 120.300 -0.243 0.000 2.145 157 Y HA -0.226 4.325 4.550 0.002 0.000 0.286 157 Y C 2.213 177.965 175.900 -0.246 0.000 1.145 157 Y CA 1.331 59.297 58.100 -0.224 0.000 1.148 157 Y CB -0.179 38.141 38.460 -0.234 0.000 0.981 157 Y HN -0.141 nan 8.280 nan 0.000 0.507 158 V N 0.685 120.447 119.914 -0.253 0.000 2.427 158 V HA -0.286 3.835 4.120 0.002 0.000 0.248 158 V C 2.387 178.326 176.094 -0.258 0.000 1.051 158 V CA 2.166 64.234 62.300 -0.387 0.000 1.048 158 V CB -0.723 30.870 31.823 -0.384 0.000 0.666 158 V HN 0.318 nan 8.190 nan 0.000 0.456 159 K N 0.469 120.772 120.400 -0.161 0.000 2.044 159 K HA -0.199 4.122 4.320 0.002 0.000 0.210 159 K C 2.191 178.727 176.600 -0.107 0.000 1.049 159 K CA 1.849 58.085 56.287 -0.085 0.000 0.927 159 K CB -0.692 31.767 32.500 -0.068 0.000 0.713 159 K HN 0.502 nan 8.250 nan 0.000 0.443 160 G N 1.219 109.905 108.800 -0.189 0.000 2.440 160 G HA2 -0.242 3.718 3.960 0.002 0.000 0.218 160 G HA3 -0.242 3.718 3.960 0.002 0.000 0.218 160 G C 1.498 176.271 174.900 -0.211 0.000 1.154 160 G CA 1.087 46.066 45.100 -0.202 0.000 0.767 160 G HN 0.287 nan 8.290 nan 0.000 0.552 161 I N 1.298 121.681 120.570 -0.311 0.000 2.179 161 I HA -0.159 4.012 4.170 0.002 0.000 0.242 161 I C 3.327 179.440 176.117 -0.007 0.000 1.088 161 I CA 0.928 62.093 61.300 -0.224 0.000 1.357 161 I CB -0.308 37.468 38.000 -0.374 0.000 1.051 161 I HN 0.246 nan 8.210 nan 0.000 0.409 162 A N 1.039 123.911 122.820 0.086 0.000 1.892 162 A HA -0.261 4.060 4.320 0.002 0.000 0.218 162 A C 2.326 179.961 177.584 0.085 0.000 1.188 162 A CA 1.928 54.081 52.037 0.194 0.000 0.631 162 A CB -0.537 18.596 19.000 0.221 0.000 0.822 162 A HN 0.342 nan 8.150 nan 0.000 0.447 163 K N 0.134 120.554 120.400 0.034 0.000 2.097 163 K HA -0.110 4.211 4.320 0.002 0.000 0.205 163 K C 2.376 178.981 176.600 0.009 0.000 1.050 163 K CA 1.531 57.830 56.287 0.019 0.000 0.938 163 K CB -0.217 32.284 32.500 0.000 0.000 0.718 163 K HN 0.676 nan 8.250 nan 0.000 0.442 164 S N 0.910 116.604 115.700 -0.011 0.000 2.447 164 S HA -0.093 4.378 4.470 0.002 0.000 0.233 164 S C 1.834 176.438 174.600 0.008 0.000 1.006 164 S CA 0.688 58.880 58.200 -0.013 0.000 0.957 164 S CB -0.116 63.059 63.200 -0.042 0.000 0.773 164 S HN 0.231 nan 8.310 nan 0.000 0.507 165 R N 1.603 122.119 120.500 0.027 0.000 2.276 165 R HA 0.188 4.529 4.340 0.002 0.000 0.196 165 R C 0.948 177.270 176.300 0.037 0.000 0.961 165 R CA 0.515 56.638 56.100 0.039 0.000 1.024 165 R CB 0.062 30.399 30.300 0.063 0.000 0.940 165 R HN 0.652 nan 8.270 nan 0.000 0.480 166 K N 0.000 120.422 120.400 0.036 0.000 2.780 166 K HA 0.000 4.321 4.320 0.002 0.000 0.191 166 K CA 0.000 56.309 56.287 0.037 0.000 0.838 166 K CB 0.000 32.529 32.500 0.049 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543